1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine

C12H16BrNS — CID 117202068

IUPAC1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine
SMILESCNC(C)CC1CSc2ccc(Br)cc21
InChIInChI=1S/C12H16BrNS/c1-8(14-2)5-9-7-15-12-4-3-10(13)6-11(9)12/h3-4,6,8-9,14H,5,7H2,1-2H3
InChIKeyXMKWPSSCIGVFFG-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.64
Rot. Bonds3

About 1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine

1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine (PubChem CID 117202068) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine
PubChem CID117202068
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC Name1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine
SMILESCNC(C)CC1CSc2ccc(Br)cc21
InChIInChI=1S/C12H16BrNS/c1-8(14-2)5-9-7-15-12-4-3-10(13)6-11(9)12/h3-4,6,8-9,14H,5,7H2,1-2H3
InChIKeyXMKWPSSCIGVFFG-UHFFFAOYSA-N
XLogP3.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)methanamine
CID 83912845
1-(5-bromo-1-ethyl-2,3-dihydroindol-3-yl)-N-methylpropan-2-amine
CID 117202264
4-amino-6-bromo-3,4-dihydro-2H-thiochromen-3-ol
CID 130137643
(2S)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906580
(2R)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906916
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N,3-dimethylbutan-1-amine
CID 79221531
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
5-bromo-2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 83913289
3-(5-methoxy-2,3-dihydro-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117202458
(1R)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanol
CID 79215174
(1S)-1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanol
CID 102949246
3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene
CID 79226883

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine (CID 117202068) is 1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine is CNC(C)CC1CSc2ccc(Br)cc21.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine?
The InChIKey is XMKWPSSCIGVFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c1-8(14-2)5-9-7-15-12-4-3-10(13)6-11(9)12/h3-4,6,8-9,14H,5,7H2,1-2H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine?
1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine has a molecular weight of 286.24 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 117202068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).